BPCPPDYSOE21 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 17: Complex Fluids - organized by Christine M. Papadakis (Technical University of Munich, Garching) (joint session CPP/DY)
DY 17.8: Vortrag
Dienstag, 23. März 2021, 12:40–13:00, CPPb
Structural details of polymer grafted nanoparticles: Insights from coarse-grained molecular dynamics simulations — •Jiarul Midya1, Michael Rubinstein2, Sanat K. Kumar3, and Arash Nikoubashman1 — 1Johannes Gutenberg University of Mainz, Mainz, Germany — 2Duke University, Durham, United States — 3Columbia University, New York, United States
Polymer grafted nanoparticles (GNPs) are promising materials with a wide range of applications in drug delivery, gas separation, photonic and electric materials. In this work, the structural properties of GNPs are studied via coarse-grained molecular dynamics simulations. We systematically vary the degree of polymerization at fixed grafting density, and study in detail the shape and size of the GNPs, the interpenetration between the grafted polymers and their conformations. We then compare these properties to the ones of pure polymer melts to assess the effect of confinement. We observe that the amount of chain-sections in the interpenetration zone is proportional to the length of the grafted chains, Ng, whereas, the brush height follows a power-law like behavior h ∼ Ngα, where exponent α decreases from a value close to one to the limiting value of 1/3 with the increase of Ng. To understand the scaling behavior of h we provide an empirical form, involving the length of the grafted polymers and the core size of the GNPs, which explains our simulation results.